Density functional: MPWKCIS1K
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | 2p | 1a | -1 | 1 | 4.87 | 6.49 | 0.71 | 1.01 |
2 | 2p | 1b | -1 | 1 | 2.97 | 6.86 | 1.45 | 1.25 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.95 | 0.93 | 1.11 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.36 | -0.34 | 0.07 |
5 | 2p | 1p | -1 | 1 | 2.02 | 4.40 | 0.71 | 0.46 |
6 | 2p | 2a | -1 | 1 | 3.14 | 0.08 | -0.27 | 0.18 |
7 | 2p | 5z | -1 | 1 | 0.57 | 8.28 | -0.17 | -0.54 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.56 | -0.11 | -0.13 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.89 | 0.94 | 1.49 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.60 | -0.21 | 0.89 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.42 | 0.67 | 1.10 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.08 | 1.02 | 1.08 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.31 | -0.56 | -0.12 |
14 | 2p | 9a | -1 | 1 | 5.15 | 1.95 | -0.09 | 0.48 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.44 | 0.24 | 0.23 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.43 | 0.59 | 0.56 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.84 | -0.28 | -0.25 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.18 | 0.32 | 0.42 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.92 | 0.09 | 0.34 |
20 | 2p | 0b | -1 | 1 | 6.70 | 1.04 | -0.40 | -0.34 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.64 | 1.03 | 1.04 |
22 | 2p | 2h | -1 | 1 | 10.42 | -0.96 | 0.85 | 1.14 |
23 | 2p | 3b | -1 | 1 | 6.09 | 0.19 | 0.46 | 0.58 |
MD | 1.85 | 0.33 | 0.52 | |||||
MAD | 2.21 | 0.54 | 0.64 | |||||
RMSD | 3.23 | 0.65 | 0.77 |